MMsINC Database Search


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MMsINC code: MMs01207016

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

o1nc(nc1CCN(C(=O)c1ccc(cc1)C)C1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C25H29N3O2/c1-18-8-12-20(13-9-18)24-26-23(30-27-24)16-17-28(22-6-4-3-5-7-22)25(29)21-14-10-19(2)11-15-21/h8-15,22H,3-7,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=297.233 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -7.47222	SlogP: 5.37101	Reactive groups: 0

Topological Properties
Globularity: 0.045967	Sterimol/B1: 2.5864	Sterimol/B2: 4.84659	Sterimol/B3: 5.06357
Sterimol/B4: 5.75772	Sterimol/L: 21.5276

Surface and Volume Properties
Accessible surface: 704.067	Positive charged surface: 442.2	Negative charged surface: 261.867	Volume: 402.5
Hydrophobic surface: 632.553	Hydrophilic surface: 71.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.